==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-JAN-13 4IPL . COMPND 2 MOLECULE: 6-PHOSPHO-BETA-GLUCOSIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR W.L.YU,Y.L.JIANG,P.ANDREAS,W.CHENG,X.H.BAI,Y.M.REN,J.THOMPSO . 917 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33792.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 680 74.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 108 11.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 3.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 60 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 112 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 298 32.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 5 2 0 4 1 1 0 2 0 0 3 1 3 1 0 2 0 0 0 2 0 2 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 4 8 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 6 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 4 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 2 A T 0 0 128 0, 0.0 4,-0.1 0, 0.0 456,-0.1 0.000 360.0 360.0 360.0 -35.1 -10.4 23.7 -24.9 2 3 A I + 0 0 44 454,-0.2 455,-0.1 2,-0.1 454,-0.1 0.782 360.0 63.3 -77.8 -32.1 -8.7 20.8 -23.2 3 4 A F S S- 0 0 0 453,-0.5 455,-0.1 1,-0.1 388,-0.0 -0.788 109.9-104.2 -80.9 135.2 -11.6 18.8 -24.8 4 5 A P > - 0 0 42 0, 0.0 3,-1.8 0, 0.0 -2,-0.1 -0.231 20.0-120.1 -58.3 149.5 -11.3 19.2 -28.6 5 6 A D T 3 S+ 0 0 151 1,-0.3 -3,-0.0 -4,-0.1 -2,-0.0 0.840 116.6 50.1 -55.6 -34.8 -13.7 21.5 -30.4 6 7 A D T 3 S+ 0 0 126 2,-0.1 -1,-0.3 396,-0.0 -3,-0.0 0.316 80.2 138.8 -90.4 6.7 -15.0 18.5 -32.3 7 8 A F < - 0 0 0 -3,-1.8 2,-0.6 1,-0.1 395,-0.2 -0.275 51.7-129.7 -55.8 135.5 -15.5 16.3 -29.3 8 9 A L E -a 402 0A 13 393,-2.2 395,-2.6 67,-0.0 2,-0.5 -0.810 24.4-172.0 -92.9 120.6 -18.7 14.3 -29.5 9 10 A W E +a 403 0A 1 -2,-0.6 67,-1.9 393,-0.2 68,-1.3 -0.952 30.8 97.0-113.0 131.5 -20.9 14.5 -26.4 10 11 A G E -ab 404 77A 0 393,-2.1 395,-2.3 -2,-0.5 2,-0.3 -0.857 56.5 -83.4-174.6-155.6 -24.0 12.2 -26.0 11 12 A G E -ab 405 78A 0 66,-0.8 68,-2.7 393,-0.3 2,-0.4 -0.915 27.7-142.7-142.5 163.7 -25.8 9.2 -24.8 12 13 A A E +ab 406 79A 0 393,-2.5 395,-2.3 -2,-0.3 396,-0.8 -0.988 21.3 157.8-139.1 140.2 -26.1 5.6 -26.0 13 14 A V - 0 0 1 66,-2.4 2,-0.4 -2,-0.4 3,-0.1 -0.902 33.9-121.4-141.6 170.1 -28.8 2.9 -26.1 14 15 A A >> - 0 0 0 -2,-0.3 3,-1.3 66,-0.2 4,-0.6 -0.944 28.0-120.8-110.5 147.7 -29.5 -0.3 -28.1 15 16 A A H >> S+ 0 0 0 -2,-0.4 4,-2.2 1,-0.3 3,-1.8 0.917 110.7 49.4 -52.0 -54.4 -32.8 -0.5 -30.1 16 17 A N H 34 S+ 0 0 18 108,-0.3 -1,-0.3 1,-0.3 4,-0.2 0.677 105.8 59.6 -58.6 -20.4 -34.2 -3.6 -28.3 17 18 A Q H <4 S+ 0 0 3 -3,-1.3 395,-2.7 39,-0.1 -1,-0.3 0.573 126.1 9.2 -88.6 -8.7 -33.6 -2.0 -25.0 18 19 A V H << S+ 0 0 0 -3,-1.8 39,-2.4 -4,-0.6 41,-1.4 0.635 107.9 74.0-128.1 -54.3 -35.8 1.1 -25.7 19 20 A E < + 0 0 3 -4,-2.2 41,-1.7 -5,-0.2 42,-0.4 0.749 56.2 178.1 -46.6 -46.4 -38.0 0.9 -28.9 20 21 A G + 0 0 5 -5,-0.3 35,-0.3 33,-0.3 36,-0.1 -0.444 43.1 110.7 64.9-147.9 -40.7 -1.6 -28.0 21 22 A A > + 0 0 5 33,-0.2 3,-1.4 1,-0.1 6,-0.2 0.894 43.9 170.5 51.1 44.4 -43.1 -1.9 -30.9 22 23 A Y T 3 S+ 0 0 54 32,-1.5 -1,-0.1 1,-0.3 33,-0.1 0.753 72.2 30.6 -65.0 -31.8 -41.8 -5.4 -31.3 23 24 A N T > S+ 0 0 98 31,-0.2 3,-0.6 6,-0.0 -1,-0.3 0.229 96.2 119.1-102.5 6.8 -44.4 -6.6 -33.8 24 25 A E G X S+ 0 0 65 -3,-1.4 3,-1.3 1,-0.2 4,-0.0 -0.538 71.6 3.9 -88.0 145.8 -45.1 -3.3 -35.6 25 26 A D G 3 S- 0 0 89 1,-0.3 -1,-0.2 -2,-0.2 75,-0.2 0.807 131.4 -50.7 62.3 32.9 -44.6 -2.2 -39.2 26 27 A G G < S+ 0 0 42 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.1 0.533 88.6 161.1 86.8 7.6 -43.5 -5.6 -40.4 27 28 A K < - 0 0 27 -3,-1.3 -1,-0.2 -6,-0.2 59,-0.2 -0.346 28.7-142.7 -62.3 137.3 -40.8 -6.2 -37.7 28 29 A G - 0 0 14 57,-2.4 62,-0.1 1,-0.1 57,-0.1 -0.571 31.3 -82.8 -94.3 165.8 -39.8 -9.8 -37.3 29 30 A L - 0 0 54 -2,-0.2 100,-2.7 99,-0.1 101,-0.5 -0.402 42.3-159.5 -68.3 141.3 -38.9 -11.4 -34.0 30 31 A S B > -I 128 0B 3 98,-0.3 3,-0.9 99,-0.2 4,-0.3 -0.621 37.1-100.3-106.0 175.3 -35.4 -10.9 -32.6 31 32 A V G > S+ 0 0 0 96,-1.6 3,-1.0 1,-0.2 95,-0.1 0.792 121.6 63.3 -65.9 -24.9 -33.6 -13.1 -30.1 32 33 A Q G > S+ 0 0 0 1,-0.3 3,-1.2 2,-0.2 -1,-0.2 0.729 89.6 67.2 -71.9 -22.4 -34.5 -10.4 -27.5 33 34 A D G < S+ 0 0 5 -3,-0.9 15,-0.4 1,-0.3 -1,-0.3 0.666 104.4 43.8 -75.0 -14.4 -38.2 -11.0 -28.0 34 35 A V G < S+ 0 0 0 -3,-1.0 10,-2.8 -4,-0.3 -1,-0.3 0.178 95.9 83.7-112.4 19.4 -37.8 -14.5 -26.4 35 36 A L X + 0 0 2 -3,-1.2 3,-1.3 8,-0.2 8,-0.1 -0.629 41.9 158.3-119.0 73.1 -35.5 -13.3 -23.6 36 37 A P T 3 S+ 0 0 13 0, 0.0 16,-0.4 0, 0.0 -1,-0.1 0.755 82.7 42.8 -71.3 -24.3 -37.9 -12.1 -20.9 37 38 A K T 3 S- 0 0 148 5,-0.6 3,-0.4 1,-0.3 4,-0.2 0.230 115.4-121.8 -99.0 7.4 -35.2 -12.6 -18.2 38 39 A G X - 0 0 0 -3,-1.3 3,-1.3 1,-0.2 -1,-0.3 -0.207 50.2 -39.1 86.8-173.2 -32.4 -11.2 -20.3 39 40 A G T 3 S+ 0 0 16 375,-2.4 141,-0.2 1,-0.3 -1,-0.2 0.767 138.5 51.3 -62.3 -28.7 -29.1 -12.6 -21.6 40 41 A L T 3 S+ 0 0 133 375,-2.2 -1,-0.3 -3,-0.4 -2,-0.2 0.620 105.8 75.3 -79.5 -14.7 -28.5 -14.4 -18.3 41 42 A G S < S- 0 0 23 -3,-1.3 2,-0.1 374,-0.4 -3,-0.1 -0.375 89.8 -87.5 -97.4 174.9 -32.0 -15.9 -18.5 42 43 A E - 0 0 166 -2,-0.1 -5,-0.6 1,-0.1 2,-0.3 -0.409 39.9-114.1 -77.2 154.1 -33.6 -18.7 -20.4 43 44 A A - 0 0 48 -8,-0.1 2,-0.3 -2,-0.1 -8,-0.2 -0.641 23.9-137.9 -82.8 145.7 -35.2 -18.2 -23.8 44 45 A T - 0 0 35 -10,-2.8 4,-0.0 -2,-0.3 -11,-0.0 -0.764 17.5-123.9 -99.9 149.8 -38.9 -18.7 -24.3 45 46 A E S S+ 0 0 143 -2,-0.3 -1,-0.1 1,-0.1 -11,-0.1 0.841 96.3 8.6 -59.3 -35.2 -40.4 -20.5 -27.3 46 47 A N S S- 0 0 105 -12,-0.1 -1,-0.1 -13,-0.0 0, 0.0 -0.959 101.6 -74.8-141.5 158.1 -42.5 -17.5 -28.1 47 48 A P - 0 0 33 0, 0.0 2,-0.3 0, 0.0 -13,-0.2 -0.258 48.4-154.5 -53.5 136.3 -42.6 -13.9 -26.9 48 49 A T > - 0 0 46 -15,-0.4 3,-2.3 1,-0.1 6,-0.2 -0.902 23.9-120.7-117.0 148.3 -44.3 -13.6 -23.4 49 50 A E T 3 S+ 0 0 190 -2,-0.3 5,-0.1 1,-0.3 -1,-0.1 0.738 109.2 67.9 -57.6 -26.5 -46.1 -10.6 -22.0 50 51 A D T 3 S+ 0 0 102 4,-0.0 2,-0.8 3,-0.0 -1,-0.3 0.464 75.4 103.8 -71.8 -2.5 -43.7 -10.6 -19.0 51 52 A N X - 0 0 1 -3,-2.3 3,-1.6 1,-0.2 4,-0.4 -0.752 60.4-159.5 -87.2 112.8 -40.9 -9.5 -21.4 52 53 A L T 3> S+ 0 0 7 -2,-0.8 4,-2.2 365,-0.4 3,-0.4 0.700 84.3 69.4 -65.7 -20.1 -40.4 -5.8 -20.9 53 54 A K T 34 S+ 0 0 6 2,-0.2 -33,-0.3 1,-0.2 -1,-0.3 0.701 79.6 76.1 -75.8 -17.3 -38.7 -5.4 -24.3 54 55 A L T <4 S+ 0 0 23 -3,-1.6 -32,-1.5 -6,-0.2 -33,-0.2 0.959 120.7 12.5 -56.2 -50.7 -42.0 -6.0 -26.1 55 56 A I T >4 S+ 0 0 85 -4,-0.4 3,-2.0 -3,-0.4 -2,-0.2 0.637 91.5 176.0 -95.0 -17.2 -43.0 -2.5 -25.1 56 57 A G T 3< S- 0 0 0 -4,-2.2 -37,-0.2 1,-0.3 -1,-0.2 -0.247 72.9 -45.9 48.4-136.7 -39.6 -1.3 -24.0 57 58 A I T 3 S- 0 0 0 -39,-2.4 -1,-0.3 -4,-0.1 -38,-0.2 0.145 81.3-113.8 -98.6 8.2 -39.9 2.4 -23.1 58 59 A D X> + 0 0 25 -3,-2.0 4,-2.1 -40,-0.8 3,-1.0 0.815 62.1 155.3 62.5 35.5 -41.8 2.8 -26.4 59 60 A F H 3> + 0 0 1 -41,-1.4 4,-1.5 1,-0.2 -40,-0.2 0.792 62.0 75.6 -58.4 -29.6 -39.0 4.9 -27.9 60 61 A Y H 34 S+ 0 0 14 -41,-1.7 -1,-0.2 -42,-0.2 -40,-0.1 0.886 112.2 22.9 -49.7 -46.5 -40.4 3.8 -31.3 61 62 A H H <4 S+ 0 0 87 -3,-1.0 3,-0.4 -42,-0.4 -2,-0.2 0.781 127.9 46.0 -87.0 -35.2 -43.3 6.2 -30.9 62 63 A K H >X S+ 0 0 54 -4,-2.1 4,-2.4 1,-0.2 3,-0.8 0.350 74.2 111.9 -95.1 5.4 -41.9 8.7 -28.4 63 64 A Y H 3X S+ 0 0 19 -4,-1.5 4,-2.3 1,-0.3 -1,-0.2 0.749 72.5 58.5 -58.1 -27.1 -38.5 9.3 -30.0 64 65 A K H 3> S+ 0 0 96 -3,-0.4 4,-1.6 2,-0.2 -1,-0.3 0.937 111.4 41.3 -67.0 -43.6 -39.4 12.9 -31.0 65 66 A E H <> S+ 0 0 106 -3,-0.8 4,-2.0 2,-0.2 -2,-0.2 0.947 115.6 49.8 -66.4 -49.5 -40.1 13.9 -27.4 66 67 A D H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.907 110.7 51.1 -54.7 -43.7 -37.1 11.9 -26.1 67 68 A I H X S+ 0 0 0 -4,-2.3 4,-2.6 -5,-0.3 -1,-0.2 0.823 102.8 57.7 -67.2 -33.1 -34.9 13.6 -28.7 68 69 A S H X S+ 0 0 55 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.911 107.8 49.4 -61.8 -39.3 -36.1 17.1 -27.7 69 70 A L H X S+ 0 0 27 -4,-2.0 4,-1.2 2,-0.2 -2,-0.2 0.921 108.5 51.8 -60.3 -43.8 -34.8 16.1 -24.2 70 71 A F H ><>S+ 0 0 0 -4,-2.1 5,-1.8 1,-0.2 3,-0.6 0.931 110.8 49.6 -57.7 -43.1 -31.4 15.0 -25.8 71 72 A S H ><5S+ 0 0 39 -4,-2.6 3,-0.7 1,-0.2 -1,-0.2 0.818 102.3 59.5 -67.4 -32.7 -31.2 18.4 -27.5 72 73 A E H 3<5S+ 0 0 81 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.812 105.4 50.9 -66.4 -25.7 -32.0 20.3 -24.3 73 74 A M T <<5S- 0 0 0 -4,-1.2 -1,-0.3 -3,-0.6 381,-0.2 0.608 118.7-116.9 -82.4 -13.6 -28.8 18.7 -22.9 74 75 A G T < 5 + 0 0 25 -3,-0.7 -3,-0.2 -4,-0.5 -65,-0.2 0.646 45.9 178.3 86.8 17.8 -26.9 19.8 -26.0 75 76 A F < - 0 0 6 -5,-1.8 -65,-0.2 1,-0.2 -1,-0.2 -0.256 18.5-176.1 -51.1 128.9 -26.0 16.3 -27.3 76 77 A N S S+ 0 0 51 -67,-1.9 41,-2.6 1,-0.1 2,-0.3 0.307 73.7 37.7-100.7 4.3 -24.1 16.5 -30.6 77 78 A V E -bc 10 117A 0 -68,-1.3 -66,-0.8 39,-0.3 2,-0.3 -0.995 58.7-173.9-149.2 148.7 -24.2 12.7 -30.8 78 79 A F E -bc 11 118A 1 39,-2.2 41,-2.2 -2,-0.3 2,-0.5 -0.959 12.9-152.7-146.1 131.0 -26.5 9.8 -30.1 79 80 A R E +bc 12 119A 0 -68,-2.7 -66,-2.4 -2,-0.3 2,-0.3 -0.861 29.7 138.5-110.6 129.8 -25.7 6.2 -30.3 80 81 A T E - c 0 120A 2 39,-2.1 41,-2.6 -2,-0.5 2,-0.3 -0.902 44.0-108.2-149.2 178.6 -28.3 3.4 -31.0 81 82 A S E - c 0 121A 0 -2,-0.3 2,-0.6 39,-0.2 41,-0.2 -0.803 22.8-122.7-108.3 154.5 -28.5 0.3 -33.1 82 83 A I - 0 0 0 39,-1.2 2,-0.7 -2,-0.3 42,-0.2 -0.886 37.1-120.2 -86.7 123.9 -30.5 -0.3 -36.2 83 84 A A >> - 0 0 3 -2,-0.6 3,-2.1 1,-0.2 4,-0.7 -0.554 17.5-150.8 -72.8 116.2 -32.7 -3.3 -35.3 84 85 A W H >> S+ 0 0 1 -2,-0.7 4,-2.7 1,-0.3 3,-1.2 0.852 93.4 57.9 -52.6 -42.1 -31.8 -5.9 -37.8 85 86 A S H 34 S+ 0 0 0 41,-0.5 -57,-2.4 1,-0.3 -1,-0.3 0.560 97.5 60.1 -73.5 -7.8 -35.3 -7.5 -37.7 86 87 A R H <4 S+ 0 0 3 -3,-2.1 14,-0.5 -59,-0.2 -1,-0.3 0.683 115.2 35.5 -83.2 -20.4 -36.9 -4.2 -38.7 87 88 A I H << S+ 0 0 0 -3,-1.2 10,-3.0 -4,-0.7 -2,-0.2 0.854 137.2 16.8 -97.2 -55.5 -35.0 -4.3 -42.0 88 89 A F S < S- 0 0 2 -4,-2.7 -1,-0.2 8,-0.2 -2,-0.1 -0.825 72.1-169.0-120.2 91.3 -34.9 -8.0 -42.7 89 90 A P S S+ 0 0 24 0, 0.0 41,-0.4 0, 0.0 40,-0.2 0.853 92.1 18.6 -51.3 -48.8 -37.6 -9.6 -40.5 90 91 A K S S- 0 0 91 40,-0.1 41,-0.5 39,-0.1 -5,-0.1 0.773 104.3-127.3 -84.9 -32.8 -36.5 -13.2 -41.1 91 92 A G S S+ 0 0 1 39,-0.1 59,-0.1 -7,-0.1 58,-0.1 -0.056 94.0 74.4 105.4 -24.9 -33.0 -12.1 -42.3 92 93 A D + 0 0 49 57,-0.0 -4,-0.0 -4,-0.0 54,-0.0 0.310 62.8 127.2-100.3 5.4 -33.1 -14.1 -45.6 93 94 A E - 0 0 37 1,-0.1 4,-0.0 2,-0.1 0, 0.0 -0.284 59.0-136.2 -63.6 152.2 -35.5 -11.9 -47.7 94 95 A E S S+ 0 0 167 1,-0.1 -1,-0.1 2,-0.1 -6,-0.0 0.772 90.7 39.4 -74.9 -29.8 -34.5 -10.6 -51.1 95 96 A E S S- 0 0 141 -8,-0.0 -1,-0.1 1,-0.0 -2,-0.1 -0.923 88.1-114.1-123.6 147.3 -35.8 -7.1 -50.4 96 97 A P - 0 0 41 0, 0.0 2,-0.7 0, 0.0 -8,-0.2 -0.301 35.3 -99.6 -75.3 163.4 -35.7 -5.0 -47.2 97 98 A N > - 0 0 38 -10,-3.0 4,-1.7 1,-0.1 3,-0.5 -0.765 31.6-158.2 -84.8 116.1 -38.7 -4.0 -45.2 98 99 A E H > S+ 0 0 102 -2,-0.7 4,-2.3 1,-0.2 5,-0.2 0.750 85.8 62.0 -75.0 -24.8 -39.4 -0.5 -46.3 99 100 A A H > S+ 0 0 38 2,-0.2 4,-2.2 -74,-0.2 -1,-0.2 0.875 106.9 47.1 -67.1 -35.1 -41.4 0.6 -43.2 100 101 A G H > S+ 0 0 2 -14,-0.5 4,-2.5 -3,-0.5 5,-0.2 0.922 111.9 48.2 -70.8 -45.6 -38.2 -0.1 -41.1 101 102 A L H X S+ 0 0 4 -4,-1.7 4,-2.1 -15,-0.2 -2,-0.2 0.903 112.3 50.7 -61.4 -39.1 -35.9 1.8 -43.4 102 103 A K H X S+ 0 0 114 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.928 107.5 54.4 -64.4 -45.0 -38.4 4.6 -43.4 103 104 A Y H X S+ 0 0 7 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.931 110.4 44.2 -52.6 -51.2 -38.5 4.6 -39.6 104 105 A Y H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 5,-0.3 0.875 109.4 57.7 -68.6 -30.4 -34.7 5.0 -39.3 105 106 A D H X S+ 0 0 20 -4,-2.1 4,-2.0 -5,-0.2 -1,-0.2 0.926 111.2 43.2 -58.2 -44.8 -34.8 7.7 -42.0 106 107 A E H X S+ 0 0 68 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.931 113.1 50.8 -69.8 -46.2 -37.2 9.6 -39.8 107 108 A L H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 3,-0.2 0.969 114.0 44.1 -51.5 -56.5 -35.3 9.0 -36.5 108 109 A F H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.868 111.0 56.4 -60.8 -37.6 -32.0 10.1 -38.1 109 110 A D H X S+ 0 0 75 -4,-2.0 4,-2.1 -5,-0.3 -1,-0.2 0.903 107.5 46.7 -60.3 -43.7 -33.8 13.1 -39.6 110 111 A E H X S+ 0 0 51 -4,-2.4 4,-1.5 -3,-0.2 -2,-0.2 0.942 111.3 53.6 -63.9 -44.9 -35.1 14.3 -36.2 111 112 A L H ><>S+ 0 0 0 -4,-2.5 5,-2.5 1,-0.2 3,-0.7 0.948 112.2 42.7 -51.2 -53.7 -31.6 13.8 -34.8 112 113 A H H ><5S+ 0 0 70 -4,-2.7 3,-1.2 1,-0.3 -1,-0.2 0.823 106.0 62.8 -66.0 -30.5 -30.1 16.0 -37.5 113 114 A A H 3<5S+ 0 0 74 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.823 109.2 42.8 -63.3 -29.5 -32.9 18.5 -37.2 114 115 A H T <<5S- 0 0 71 -4,-1.5 -1,-0.3 -3,-0.7 -2,-0.2 0.354 123.5-105.1 -97.1 5.0 -31.6 19.0 -33.6 115 116 A G T < 5S+ 0 0 53 -3,-1.2 2,-0.5 1,-0.3 -3,-0.2 0.738 74.4 138.1 83.5 24.9 -27.9 19.0 -34.6 116 117 A I < - 0 0 0 -5,-2.5 -39,-0.3 -6,-0.2 -1,-0.3 -0.899 47.1-139.3-108.8 125.5 -27.1 15.5 -33.3 117 118 A E E -c 77 0A 56 -41,-2.6 -39,-2.2 -2,-0.5 2,-0.2 -0.672 22.1-125.8 -78.3 133.3 -24.9 13.1 -35.3 118 119 A P E -c 78 0A 1 0, 0.0 46,-0.8 0, 0.0 2,-0.5 -0.542 17.2-162.9 -73.4 144.1 -26.1 9.5 -35.3 119 120 A L E -cd 79 164A 0 -41,-2.2 -39,-2.1 -2,-0.2 2,-0.6 -0.967 17.3-158.1-126.6 113.9 -23.7 6.8 -34.1 120 121 A V E -cd 80 165A 0 44,-2.4 46,-2.6 -2,-0.5 2,-0.7 -0.827 16.8-157.5-110.6 120.3 -25.0 3.5 -35.3 121 122 A T E -cd 81 166A 0 -41,-2.6 -39,-1.2 -2,-0.6 3,-0.3 -0.810 11.8-157.5 -85.9 116.9 -24.2 0.0 -33.9 122 123 A L E S+ 0 0 1 44,-3.2 2,-0.5 -2,-0.7 -38,-0.2 0.956 79.7 21.5 -63.5 -53.0 -24.9 -2.4 -36.8 123 124 A S E + d 0 168A 7 44,-1.1 46,-2.0 43,-0.2 2,-0.4 -0.918 64.3 163.9-120.7 108.5 -25.4 -5.5 -34.6 124 125 A H S S- 0 0 3 -2,-0.5 -108,-0.3 -3,-0.3 -43,-0.1 -0.714 75.8 -64.5-121.1 88.0 -26.3 -5.1 -30.9 125 126 A Y S S+ 0 0 14 -2,-0.4 -93,-0.1 56,-0.2 57,-0.1 0.690 106.5 112.3 51.5 21.8 -27.6 -8.4 -29.6 126 127 A E + 0 0 3 -95,-0.1 -41,-0.5 55,-0.1 -1,-0.1 -0.012 36.1 161.9-108.7 19.5 -30.7 -8.2 -31.9 127 128 A T - 0 0 0 53,-0.4 -96,-1.6 -97,-0.1 -95,-0.2 -0.207 52.0 -99.6 -46.8 132.5 -30.2 -11.1 -34.4 128 129 A P B >> -I 30 0B 0 0, 0.0 4,-1.7 0, 0.0 3,-0.6 -0.316 28.0-132.7 -54.2 132.4 -33.5 -12.0 -36.2 129 130 A L H 3> S+ 0 0 6 -100,-2.7 4,-2.7 1,-0.2 5,-0.2 0.812 103.4 63.4 -61.6 -33.1 -34.9 -15.1 -34.4 130 131 A Y H 3> S+ 0 0 82 -101,-0.5 4,-2.8 -41,-0.4 -1,-0.2 0.918 106.3 44.6 -56.6 -45.0 -35.5 -16.8 -37.8 131 132 A L H <> S+ 0 0 0 -3,-0.6 4,-2.4 -41,-0.5 6,-1.2 0.880 112.0 51.9 -67.3 -41.1 -31.7 -16.8 -38.4 132 133 A A H X S+ 0 0 0 -4,-1.7 4,-0.9 4,-0.2 53,-0.6 0.905 116.7 39.9 -62.4 -43.1 -30.9 -18.0 -34.9 133 134 A R H < S+ 0 0 91 -4,-2.7 -2,-0.2 2,-0.2 -3,-0.2 0.965 120.8 41.7 -69.5 -53.6 -33.3 -20.9 -35.2 134 135 A K H < S+ 0 0 106 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.911 134.2 17.1 -63.6 -50.6 -32.6 -21.9 -38.8 135 136 A Y H < S- 0 0 26 -4,-2.4 5,-0.2 -5,-0.2 -1,-0.2 0.458 96.7-119.8-101.4 -4.1 -28.8 -21.5 -38.8 136 137 A H >< - 0 0 75 -4,-0.9 3,-0.9 -5,-0.4 -4,-0.2 0.834 57.9 -98.7 58.6 33.0 -28.0 -21.5 -35.0 137 138 A G G > S+ 0 0 0 -6,-1.2 3,-2.4 1,-0.2 6,-0.3 -0.213 89.6 4.0 63.6-141.7 -26.6 -18.0 -35.6 138 139 A W G 3 S+ 0 0 0 44,-2.5 -1,-0.2 1,-0.3 64,-0.2 0.500 110.5 78.0 -71.3 -5.5 -22.9 -17.3 -36.0 139 140 A V G < S+ 0 0 38 -3,-0.9 2,-0.5 43,-0.2 -1,-0.3 0.792 88.7 72.7 -64.6 -26.1 -21.6 -20.8 -35.9 140 141 A D S X S- 0 0 59 -3,-2.4 3,-1.6 -5,-0.2 4,-0.3 -0.779 80.1-142.9 -93.8 129.7 -22.9 -20.9 -39.5 141 142 A R T >> S+ 0 0 84 -2,-0.5 3,-1.3 1,-0.3 4,-0.8 0.734 93.6 77.5 -62.8 -21.1 -20.9 -19.1 -42.1 142 143 A R H 3> S+ 0 0 123 1,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.811 79.1 72.3 -59.1 -28.3 -24.1 -18.0 -44.0 143 144 A M H <> S+ 0 0 0 -3,-1.6 4,-3.8 -6,-0.3 5,-0.4 0.901 89.1 60.8 -52.4 -39.6 -24.6 -15.4 -41.2 144 145 A I H <> S+ 0 0 12 -3,-1.3 4,-3.2 -4,-0.3 -1,-0.2 0.965 106.7 45.5 -52.2 -51.3 -21.7 -13.5 -42.8 145 146 A H H X S+ 0 0 78 -4,-0.8 4,-3.1 1,-0.2 -2,-0.2 0.948 115.3 45.5 -56.2 -51.7 -23.7 -13.3 -46.0 146 147 A F H X S+ 0 0 3 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.924 113.8 49.1 -63.6 -38.9 -26.9 -12.2 -44.2 147 148 A Y H X S+ 0 0 0 -4,-3.8 4,-3.3 1,-0.2 -1,-0.2 0.959 112.4 48.8 -66.5 -41.8 -25.1 -9.7 -42.1 148 149 A E H X S+ 0 0 48 -4,-3.2 4,-2.9 -5,-0.4 5,-0.4 0.933 108.9 52.7 -61.1 -44.4 -23.5 -8.3 -45.2 149 150 A K H X S+ 0 0 35 -4,-3.1 4,-2.1 1,-0.2 -1,-0.2 0.955 113.8 44.5 -55.7 -50.7 -26.8 -8.1 -46.9 150 151 A F H X S+ 0 0 0 -4,-2.7 4,-2.1 2,-0.2 5,-0.2 0.938 114.4 47.0 -59.7 -50.0 -28.2 -6.2 -44.0 151 152 A A H X S+ 0 0 0 -4,-3.3 4,-3.7 1,-0.2 5,-0.3 0.939 110.7 49.8 -67.2 -48.3 -25.2 -3.9 -43.6 152 153 A R H X S+ 0 0 93 -4,-2.9 4,-3.1 1,-0.2 5,-0.4 0.953 108.9 56.6 -49.4 -46.8 -24.9 -2.9 -47.2 153 154 A T H X S+ 0 0 31 -4,-2.1 4,-1.8 -5,-0.4 -1,-0.2 0.902 116.0 33.1 -56.8 -45.8 -28.6 -2.2 -47.2 154 155 A V H X S+ 0 0 0 -4,-2.1 4,-3.0 2,-0.2 -1,-0.2 0.893 114.3 58.6 -80.7 -33.5 -28.4 0.3 -44.4 155 156 A L H < S+ 0 0 1 -4,-3.7 4,-0.3 -5,-0.2 -2,-0.2 0.895 112.8 41.5 -60.9 -41.1 -24.9 1.6 -45.3 156 157 A E H >< S+ 0 0 87 -4,-3.1 3,-1.0 -5,-0.3 -1,-0.2 0.939 115.0 50.2 -68.3 -46.3 -26.3 2.6 -48.7 157 158 A R H 3< S+ 0 0 89 -4,-1.8 3,-0.3 -5,-0.4 -2,-0.2 0.894 122.2 30.7 -64.8 -42.9 -29.6 3.9 -47.4 158 159 A Y T >X S+ 0 0 0 -4,-3.0 4,-2.3 1,-0.2 3,-2.2 0.224 78.9 122.8 -98.7 9.6 -28.1 6.2 -44.7 159 160 A K T <4 S+ 0 0 74 -3,-1.0 -1,-0.2 1,-0.3 -2,-0.1 0.735 85.9 36.8 -50.4 -27.3 -24.8 7.0 -46.5 160 161 A D T 34 S+ 0 0 140 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.502 119.7 48.2-100.6 -7.7 -25.6 10.7 -46.2 161 162 A K T <4 S+ 0 0 48 -3,-2.2 2,-0.4 1,-0.2 -2,-0.2 0.606 108.3 48.3-102.5 -15.4 -27.3 10.6 -42.8 162 163 A V < + 0 0 3 -4,-2.3 -1,-0.2 -7,-0.1 -43,-0.1 -0.964 45.2 170.3-134.9 116.2 -24.8 8.5 -40.7 163 164 A K + 0 0 82 -2,-0.4 59,-2.8 -45,-0.4 2,-0.5 0.829 67.7 58.6 -85.3 -38.6 -21.0 9.1 -40.5 164 165 A Y E +de 119 222A 29 -46,-0.8 -44,-2.4 57,-0.2 2,-0.4 -0.837 61.4 174.6-106.5 123.5 -20.0 6.8 -37.6 165 166 A W E -de 120 223A 2 57,-2.6 59,-2.3 -2,-0.5 2,-0.4 -0.961 18.1-159.7-128.4 146.2 -20.7 3.0 -37.6 166 167 A L E -de 121 224A 0 -46,-2.6 -44,-3.2 -2,-0.4 -43,-0.2 -0.958 10.1-153.1-115.7 139.8 -19.8 0.1 -35.3 167 168 A T E S- 0 0 0 57,-1.5 -44,-1.1 -2,-0.4 2,-0.3 0.953 72.4 -1.8 -77.4 -51.0 -19.9 -3.4 -36.7 168 169 A F E -d 123 0A 5 56,-0.2 2,-1.1 -46,-0.2 58,-0.5 -0.993 62.8-123.4-141.1 147.0 -20.6 -5.5 -33.6 169 170 A N E S- e 0 226A 6 -46,-2.0 -44,-0.2 -2,-0.3 4,-0.2 -0.780 94.2 -27.7 -90.1 101.6 -21.1 -4.8 -29.9 170 171 A E > - 0 0 25 56,-1.9 3,-2.4 -2,-1.1 4,-0.4 0.991 60.3-157.8 58.7 79.6 -18.4 -7.1 -28.4 171 172 A V T > S+ 0 0 0 55,-0.4 3,-1.7 -3,-0.3 4,-0.1 0.907 93.8 60.0 -51.3 -39.9 -17.8 -10.0 -30.8 172 173 A N T >> S+ 0 0 22 1,-0.3 3,-1.8 2,-0.2 4,-0.5 0.530 75.6 90.8 -72.4 -5.1 -16.4 -11.9 -27.8 173 174 A S H X> S+ 0 0 8 -3,-2.4 4,-3.2 1,-0.3 3,-1.0 0.832 72.2 77.6 -50.0 -33.3 -19.7 -11.6 -26.0 174 175 A V H <4 S+ 0 0 0 -3,-1.7 -1,-0.3 -4,-0.4 -2,-0.2 0.831 82.2 62.9 -49.7 -35.0 -20.3 -14.9 -27.7 175 176 A L H <4 S+ 0 0 39 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.906 119.0 23.0 -61.0 -44.4 -18.1 -16.6 -25.2 176 177 A E H << S+ 0 0 139 -3,-1.0 -2,-0.2 -4,-0.5 -1,-0.2 0.815 135.7 32.6 -87.2 -37.7 -20.4 -15.8 -22.3 177 178 A L X> + 0 0 29 -4,-3.2 4,-2.9 1,-0.1 5,-0.8 -0.614 62.6 164.9-126.9 69.9 -23.7 -15.2 -24.1 178 179 A P H >5S+ 0 0 11 0, 0.0 6,-2.7 0, 0.0 4,-0.9 0.838 80.9 38.4 -61.4 -39.0 -23.9 -17.5 -27.1 179 180 A F H >5S+ 0 0 36 4,-0.3 4,-1.4 3,-0.2 -148,-0.1 0.958 122.3 39.2 -76.1 -53.1 -27.6 -17.0 -27.7 180 181 A T H 45S+ 0 0 3 -141,-0.2 -53,-0.4 1,-0.2 -149,-0.1 0.930 131.4 28.4 -61.3 -47.8 -28.0 -13.3 -26.8 181 182 A S H <5S+ 0 0 5 -4,-2.9 -56,-0.2 -8,-0.2 -7,-0.2 0.857 133.7 27.8 -83.4 -40.5 -24.7 -12.3 -28.5 182 183 A G H < - 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